base class for Single-particle orbital sets More...

Inheritance diagram for SPOSet:

Collaboration diagram for SPOSet:

Public Types
using	ValueVector = OrbitalSetTraits< ValueType >::ValueVector

using	ValueMatrix = OrbitalSetTraits< ValueType >::ValueMatrix

using	GradVector = OrbitalSetTraits< ValueType >::GradVector

using	GradMatrix = OrbitalSetTraits< ValueType >::GradMatrix

using	HessVector = OrbitalSetTraits< ValueType >::HessVector

using	HessMatrix = OrbitalSetTraits< ValueType >::HessMatrix

using	GGGVector = OrbitalSetTraits< ValueType >::GradHessVector

using	GGGMatrix = OrbitalSetTraits< ValueType >::GradHessMatrix

using	SPOMap = std::map< std::string, const std::unique_ptr< const SPOSet > >

using	OffloadMWVGLArray = Array< ValueType, 3, OffloadPinnedAllocator< ValueType > >

using	OffloadMWVArray = Array< ValueType, 2, OffloadPinnedAllocator< ValueType > >

template<typename DT >
using	OffloadMatrix = Matrix< DT, OffloadPinnedAllocator< DT > >

Public Types inherited from QMCTraits
enum	{ DIM = OHMMS_DIM, DIM_VGL = OHMMS_DIM + 2 }

using	QTBase = QMCTypes< OHMMS_PRECISION, DIM >

using	QTFull = QMCTypes< OHMMS_PRECISION_FULL, DIM >

using	RealType = QTBase::RealType

using	ComplexType = QTBase::ComplexType

using	ValueType = QTBase::ValueType

using	PosType = QTBase::PosType

using	GradType = QTBase::GradType

using	TensorType = QTBase::TensorType

using	IndexType = OHMMS_INDEXTYPE
	define other types More...

using	FullPrecRealType = QTFull::RealType

using	FullPrecValueType = QTFull::ValueType

using	PropertySetType = RecordNamedProperty< FullPrecRealType >
	define PropertyList_t More...

using	PtclGrpIndexes = std::vector< std::pair< int, int > >

Public Member Functions
	SPOSet (const std::string &my_name)
	constructor More...

virtual	~SPOSet ()=default
	destructor More...

int	size () const
	return the size of the orbital set Ye: this needs to be replaced by getOrbitalSetSize(); More...

void	basic_report (const std::string &pad="") const
	print basic SPOSet information More...

virtual void	report (const std::string &pad="") const
	print SPOSet information More...

int	getOrbitalSetSize () const
	return the size of the orbitals More...

virtual bool	isOptimizable () const
	Query if this SPOSet is optimizable. More...

virtual void	extractOptimizableObjectRefs (UniqueOptObjRefs &opt_obj_refs)
	extract underlying OptimizableObject references More...

virtual void	checkOutVariables (const opt_variables_type &active)
	check out variational optimizable variables More...

virtual bool	isOMPoffload () const
	Query if this SPOSet uses OpenMP offload. More...

virtual bool	hasIonDerivs () const
	Query if this SPOSet has an explicit ion dependence. More...

virtual void	checkObject () const
	check a few key parameters before putting the SPO into a determinant More...

virtual bool	isRotationSupported () const
	return true if this SPOSet can be wrappered by RotatedSPO More...

virtual void	storeParamsBeforeRotation ()
	store parameters before getting destroyed by rotation. More...

virtual void	applyRotation (const ValueMatrix &rot_mat, bool use_stored_copy=false)
	apply rotation to all the orbitals More...

virtual void	evaluateDerivatives (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi, const int &FirstIndex, const int &LastIndex)
	Parameter derivatives of the wavefunction and the Laplacian of the wavefunction. More...

virtual void	evaluateDerivativesWF (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, int FirstIndex, int LastIndex)
	Parameter derivatives of the wavefunction. More...

virtual void	evaluateDerivatives (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi, const ValueType &psiCurrent, const std::vector< ValueType > &Coeff, const std::vector< size_t > &C2node_up, const std::vector< size_t > &C2node_dn, const ValueVector &detValues_up, const ValueVector &detValues_dn, const GradMatrix &grads_up, const GradMatrix &grads_dn, const ValueMatrix &lapls_up, const ValueMatrix &lapls_dn, const ValueMatrix &M_up, const ValueMatrix &M_dn, const ValueMatrix &Minv_up, const ValueMatrix &Minv_dn, const GradMatrix &B_grad, const ValueMatrix &B_lapl, const std::vector< int > &detData_up, const size_t N1, const size_t N2, const size_t NP1, const size_t NP2, const std::vector< std::vector< int >> &lookup_tbl)
	Evaluate the derivative of the optimized orbitals with respect to the parameters this is used only for MSD, to be refined for better serving both single and multi SD. More...

virtual void	evaluateDerivativesWF (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, const QTFull::ValueType &psiCurrent, const std::vector< ValueType > &Coeff, const std::vector< size_t > &C2node_up, const std::vector< size_t > &C2node_dn, const ValueVector &detValues_up, const ValueVector &detValues_dn, const ValueMatrix &M_up, const ValueMatrix &M_dn, const ValueMatrix &Minv_up, const ValueMatrix &Minv_dn, const std::vector< int > &detData_up, const std::vector< std::vector< int >> &lookup_tbl)
	Evaluate the derivative of the optimized orbitals with respect to the parameters this is used only for MSD, to be refined for better serving both single and multi SD. More...

virtual void	setOrbitalSetSize (int norbs)=0
	set the OrbitalSetSize More...

virtual void	evaluateValue (const ParticleSet &P, int iat, ValueVector &psi)=0
	evaluate the values of this single-particle orbital set More...

virtual void	evaluateDetRatios (const VirtualParticleSet &VP, ValueVector &psi, const ValueVector &psiinv, std::vector< ValueType > &ratios)
	evaluate determinant ratios for virtual moves, e.g., sphere move for nonlocalPP More...

virtual void	evaluateDetSpinorRatios (const VirtualParticleSet &VP, ValueVector &psi, const std::pair< ValueVector, ValueVector > &spinor_multiplier, const ValueVector &invrow, std::vector< ValueType > &ratios)
	evaluate determinant ratios for virtual moves, specifically for Spinor SPOSets More...

virtual void	evaluateDerivRatios (const VirtualParticleSet &VP, const opt_variables_type &optvars, ValueVector &psi, const ValueVector &psiinv, std::vector< ValueType > &ratios, Matrix< ValueType > &dratios, int FirstIndex, int LastIndex)
	Determinant ratios and parameter derivatives of the wavefunction for virtual moves. More...

virtual void	mw_evaluateDetRatios (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< const VirtualParticleSet > &vp_list, const RefVector< ValueVector > &psi_list, const std::vector< const ValueType *> &invRow_ptr_list, std::vector< std::vector< ValueType >> &ratios_list) const
	evaluate determinant ratios for virtual moves, e.g., sphere move for nonlocalPP, of multiple walkers More...

virtual void	evaluateVGL (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi)=0
	evaluate the values, gradients and laplacians of this single-particle orbital set More...

virtual void	evaluateVGL_spin (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi, ValueVector &dspin)
	evaluate the values, gradients and laplacians and spin gradient of this single-particle orbital set More...

virtual void	mw_evaluateValue (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const RefVector< ValueVector > &psi_v_list) const
	evaluate the values this single-particle orbital sets of multiple walkers More...

virtual void	mw_evaluateVGL (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const RefVector< ValueVector > &psi_v_list, const RefVector< GradVector > &dpsi_v_list, const RefVector< ValueVector > &d2psi_v_list) const
	evaluate the values, gradients and laplacians of this single-particle orbital sets of multiple walkers More...

virtual void	mw_evaluateVGLWithSpin (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const RefVector< ValueVector > &psi_v_list, const RefVector< GradVector > &dpsi_v_list, const RefVector< ValueVector > &d2psi_v_list, OffloadMatrix< ComplexType > &mw_dspin) const
	evaluate the values, gradients and laplacians and spin gradient of this single-particle orbital sets of multiple walkers More...

virtual void	mw_evaluateVGLandDetRatioGrads (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const std::vector< const ValueType *> &invRow_ptr_list, OffloadMWVGLArray &phi_vgl_v, std::vector< ValueType > &ratios, std::vector< GradType > &grads) const
	evaluate the values, gradients and laplacians of this single-particle orbital sets and determinant ratio and grads of multiple walkers. More...

virtual void	mw_evaluateVGLandDetRatioGradsWithSpin (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const std::vector< const ValueType *> &invRow_ptr_list, OffloadMWVGLArray &phi_vgl_v, std::vector< ValueType > &ratios, std::vector< GradType > &grads, std::vector< ValueType > &spingrads) const
	evaluate the values, gradients and laplacians of this single-particle orbital sets and determinant ratio and grads of multiple walkers. More...

virtual void	evaluateVGH (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, HessVector &grad_grad_psi)
	evaluate the values, gradients and hessians of this single-particle orbital set More...

virtual void	evaluateVGHGH (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, HessVector &grad_grad_psi, GGGVector &grad_grad_grad_psi)
	evaluate the values, gradients, hessians, and grad hessians of this single-particle orbital set More...

virtual void	evaluate_spin (const ParticleSet &P, int iat, ValueVector &psi, ValueVector &dpsi)
	evaluate the values of this single-particle orbital set More...

virtual void	evaluateThirdDeriv (const ParticleSet &P, int first, int last, GGGMatrix &grad_grad_grad_logdet)
	evaluate the third derivatives of this single-particle orbital set More...

virtual void	evaluate_notranspose (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, ValueMatrix &d2logdet)=0
	evaluate the values, gradients and laplacians of this single-particle orbital for [first,last) particles More...

virtual void	evaluate_notranspose_spin (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, ValueMatrix &d2logdet, ValueMatrix &dspinlogdet)
	evaluate the values, gradients and laplacians of this single-particle orbital for [first,last) particles, including the spin gradient More...

virtual void	mw_evaluate_notranspose (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int first, int last, const RefVector< ValueMatrix > &logdet_list, const RefVector< GradMatrix > &dlogdet_list, const RefVector< ValueMatrix > &d2logdet_list) const

virtual void	evaluate_notranspose (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, HessMatrix &grad_grad_logdet)
	evaluate the values, gradients and hessians of this single-particle orbital for [first,last) particles More...

virtual void	evaluate_notranspose (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, HessMatrix &grad_grad_logdet, GGGMatrix &grad_grad_grad_logdet)
	evaluate the values, gradients, hessians and third derivatives of this single-particle orbital for [first,last) particles More...

virtual void	evaluateGradSource (const ParticleSet &P, int first, int last, const ParticleSet &source, int iat_src, GradMatrix &gradphi)
	evaluate the gradients of this single-particle orbital for [first,last) target particles with respect to the given source particle More...

virtual void	evaluateGradSource (const ParticleSet &P, int first, int last, const ParticleSet &source, int iat_src, GradMatrix &grad_phi, HessMatrix &grad_grad_phi, GradMatrix &grad_lapl_phi)
	evaluate the gradients of values, gradients, laplacians of this single-particle orbital for [first,last) target particles with respect to the given source particle More...

virtual void	evaluateGradSourceRow (const ParticleSet &P, int iel, const ParticleSet &source, int iat_src, GradVector &gradphi)
	Returns a row of d/dR_iat phi_j(r) evaluated at position r. More...

virtual PosType	get_k (int orb)
	access the k point related to the given orbital More...

virtual void	createResource (ResourceCollection &collection) const
	initialize a shared resource and hand it to collection More...

virtual void	acquireResource (ResourceCollection &collection, const RefVectorWithLeader< SPOSet > &spo_list) const
	acquire a shared resource from collection More...

virtual void	releaseResource (ResourceCollection &collection, const RefVectorWithLeader< SPOSet > &spo_list) const
	return a shared resource to collection More...

virtual std::unique_ptr< SPOSet >	makeClone () const
	make a clone of itself every derived class must implement this to have threading working correctly. More...

virtual bool	transformSPOSet ()
	Used only by cusp correction in AOS LCAO. More...

virtual void	finalizeConstruction ()
	finalize the construction of SPOSet More...

const std::string &	getName () const
	return object name More...

virtual std::string	getClassName () const =0
	return class name More...

Protected Attributes
const std::string	my_name_
	name of the object, unique identifier More...

IndexType	OrbitalSetSize
	number of Single-particle orbitals More...

opt_variables_type	myVars
	Optimizable variables. More...

Friends
opt_variables_type &	testing::getMyVars (SPOSet &spo)

Detailed Description

base class for Single-particle orbital sets

SPOSet stands for S(ingle)P(article)O(rbital)Set which contains a number of single-particle orbitals with capabilities of evaluating $\psi_j({\bf r}_i)$

Definition at line 46 of file SPOSet.h.

Member Typedef Documentation

◆ GGGMatrix

using GGGMatrix = OrbitalSetTraits<ValueType>::GradHessMatrix

Definition at line 56 of file SPOSet.h.

◆ GGGVector

using GGGVector = OrbitalSetTraits<ValueType>::GradHessVector

Definition at line 55 of file SPOSet.h.

◆ GradMatrix

using GradMatrix = OrbitalSetTraits<ValueType>::GradMatrix

Definition at line 52 of file SPOSet.h.

◆ GradVector

using GradVector = OrbitalSetTraits<ValueType>::GradVector

Definition at line 51 of file SPOSet.h.

◆ HessMatrix

using HessMatrix = OrbitalSetTraits<ValueType>::HessMatrix

Definition at line 54 of file SPOSet.h.

◆ HessVector

using HessVector = OrbitalSetTraits<ValueType>::HessVector

Definition at line 53 of file SPOSet.h.

◆ OffloadMatrix

using OffloadMatrix = Matrix<DT, OffloadPinnedAllocator<DT> >

Definition at line 61 of file SPOSet.h.

◆ OffloadMWVArray

using OffloadMWVArray = Array<ValueType, 2, OffloadPinnedAllocator<ValueType> >

Definition at line 59 of file SPOSet.h.

◆ OffloadMWVGLArray

using OffloadMWVGLArray = Array<ValueType, 3, OffloadPinnedAllocator<ValueType> >

Definition at line 58 of file SPOSet.h.

◆ SPOMap

using SPOMap = std::map<std::string, const std::unique_ptr<const SPOSet> >

Definition at line 57 of file SPOSet.h.

◆ ValueMatrix

using ValueMatrix = OrbitalSetTraits<ValueType>::ValueMatrix

Definition at line 50 of file SPOSet.h.

◆ ValueVector

using ValueVector = OrbitalSetTraits<ValueType>::ValueVector

Definition at line 49 of file SPOSet.h.

Constructor & Destructor Documentation

◆ SPOSet()

SPOSet ( const std::string & my_name )

constructor

Definition at line 29 of file SPOSet.cpp.

29 : my_name_(my_name), OrbitalSetSize(0) {}

qmcplusplus::SPOSet::my_name_

const std::string my_name_

name of the object, unique identifier

Definition: SPOSet.h:564

qmcplusplus::SPOSet::OrbitalSetSize

IndexType OrbitalSetSize

number of Single-particle orbitals

Definition: SPOSet.h:566

◆ ~SPOSet()

virtual ~SPOSet ( )

virtualdefault

destructor

Derived class destructor needs to pay extra attention to freeing memory shared among clones of SPOSet.

Member Function Documentation

◆ acquireResource()

virtual void acquireResource	(	ResourceCollection &	collection,
		const RefVectorWithLeader< SPOSet > &	spo_list
	)		const

inlinevirtual

acquire a shared resource from collection

Reimplemented in RotatedSPOs, LCAOrbitalSet, SpinorSet, SplineC2ROMPTarget< ST >, and SplineC2COMPTarget< ST >.

Definition at line 532 of file SPOSet.h.

532 {}

◆ applyRotation()

void applyRotation	(	const ValueMatrix &	rot_mat,
		bool	use_stored_copy = `false`
	)

virtual

apply rotation to all the orbitals

Reimplemented in SplineC2C< ST >, SplineR2R< ST >, LCAOrbitalSet, and SpinorSet.

Definition at line 255 of file SPOSet.cpp.

References SPOSet::getClassName(), and SPOSet::isRotationSupported().

 {
   if (isRotationSupported())
     throw std::logic_error("Bug!! " + getClassName() +
                            "::applyRotation "
                            "must be overloaded when the SPOSet supports rotation.");
 }

◆ basic_report()

void basic_report ( const std::string & pad = "" ) const

print basic SPOSet information

Definition at line 230 of file SPOSet.cpp.

References qmcplusplus::app_log(), and SPOSet::size().

Referenced by SPOSet::report().

 {
   app_log() << pad << "size = " << size() << std::endl;
   app_log() << pad << "state info:" << std::endl;
   //states.report(pad+"  ");
   app_log().flush();
 }

◆ checkObject()

virtual void checkObject ( ) const

inlinevirtual

check a few key parameters before putting the SPO into a determinant

Reimplemented in RotatedSPOs, and LCAOrbitalSet.

Definition at line 111 of file SPOSet.h.

111 {}

◆ checkOutVariables()

void checkOutVariables ( const opt_variables_type & active )

virtual

check out variational optimizable variables

Parameters

active a super set of optimizable variables

Reimplemented in RotatedSPOs, and ConstantSPOSet.

Definition at line 39 of file SPOSet.cpp.

References SPOSet::getClassName(), and SPOSet::isOptimizable().

 {
   if (isOptimizable())
     throw std::logic_error("Bug!! " + getClassName() +
                            "::checkOutVariables "
                            "must be overloaded when the SPOSet is optimizable.");
 }

◆ createResource()

virtual void createResource ( ResourceCollection & collection ) const

inlinevirtual

initialize a shared resource and hand it to collection

Reimplemented in RotatedSPOs, LCAOrbitalSet, SpinorSet, SplineC2ROMPTarget< ST >, and SplineC2COMPTarget< ST >.

Definition at line 528 of file SPOSet.h.

528 {}

◆ evaluate_notranspose() [1/3]

virtual void evaluate_notranspose	(	const ParticleSet &	P,
		int	first,
		int	last,
		ValueMatrix &	logdet,
		GradMatrix &	dlogdet,
		ValueMatrix &	d2logdet
	)

pure virtual

evaluate the values, gradients and laplacians of this single-particle orbital for [first,last) particles

Parameters

[in]	P	current ParticleSet
[in]	first	starting index of the particles
[in]	last	ending index of the particles
[out]	logdet	determinant matrix to be inverted
[out]	dlogdet	gradients
[out]	d2logdet	laplacians

Implemented in DummySPOSetWithoutMW, RotatedSPOs, SplineC2ROMPTarget< ST >, SplineC2COMPTarget< ST >, LCAOrbitalSet, SpinorSet, BsplineSet, PWRealOrbitalSet, PWOrbitalSet, SHOSet, CompositeSPOSet, ConstantSPOSet, LCAOrbitalSetWithCorrection, FakeSPO, and FreeOrbital.

Referenced by SPOSet::mw_evaluate_notranspose().

◆ evaluate_notranspose() [2/3]

void evaluate_notranspose	(	const ParticleSet &	P,
		int	first,
		int	last,
		ValueMatrix &	logdet,
		GradMatrix &	dlogdet,
		HessMatrix &	grad_grad_logdet
	)

virtual

evaluate the values, gradients and hessians of this single-particle orbital for [first,last) particles

Parameters

P	current ParticleSet
first	starting index of the particles
last	ending index of the particles
logdet	determinant matrix to be inverted
dlogdet	gradients
grad_grad_logdet	hessians

Reimplemented in RotatedSPOs, BsplineSet, LCAOrbitalSet, SHOSet, PWRealOrbitalSet, CompositeSPOSet, and FreeOrbital.

Definition at line 203 of file SPOSet.cpp.

 {
   throw std::runtime_error("Need specialization of SPOSet::evaluate_notranspose() for grad_grad_logdet. \n");
 }

◆ evaluate_notranspose() [3/3]

void evaluate_notranspose	(	const ParticleSet &	P,
		int	first,
		int	last,
		ValueMatrix &	logdet,
		GradMatrix &	dlogdet,
		HessMatrix &	grad_grad_logdet,
		GGGMatrix &	grad_grad_grad_logdet
	)

virtual

evaluate the values, gradients, hessians and third derivatives of this single-particle orbital for [first,last) particles

Parameters

P	current ParticleSet
first	starting index of the particles
last	ending index of the particles
logdet	determinant matrix to be inverted
dlogdet	gradients
grad_grad_logdet	hessians
grad_grad_grad_logdet	third derivatives

Reimplemented in RotatedSPOs, BsplineSet, LCAOrbitalSet, SHOSet, CompositeSPOSet, and FreeOrbital.

Definition at line 213 of file SPOSet.cpp.

 {
   throw std::runtime_error("Need specialization of SPOSet::evaluate_notranspose() for grad_grad_grad_logdet. \n");
 }

◆ evaluate_notranspose_spin()

void evaluate_notranspose_spin	(	const ParticleSet &	P,
		int	first,
		int	last,
		ValueMatrix &	logdet,
		GradMatrix &	dlogdet,
		ValueMatrix &	d2logdet,
		ValueMatrix &	dspinlogdet
	)

virtual

evaluate the values, gradients and laplacians of this single-particle orbital for [first,last) particles, including the spin gradient

Parameters

P	current ParticleSet
first	starting index of the particles
last	ending index of the particles
logdet	determinant matrix to be inverted
dlogdet	gradients
d2logdet	laplacians
dspinlogdet,spin	gradients

default implementation will abort for all SPOSets except SpinorSet

Reimplemented in SpinorSet.

Definition at line 178 of file SPOSet.cpp.

References SPOSet::getClassName().

 {
   throw std::runtime_error("Need specialization of " + getClassName() +
                            "::evaluate_notranspose_spin(P,iat,psi,dpsi,d2logdet, dspin_logdet) (vector quantities)\n");
 }

◆ evaluate_spin()

void evaluate_spin	(	const ParticleSet &	P,
		int	iat,
		ValueVector &	psi,
		ValueVector &	dpsi
	)

virtual

evaluate the values of this single-particle orbital set

Parameters

P	current ParticleSet
iat	active particle
psi	values of the SPO

Reimplemented in RotatedSPOs, and SpinorSet.

Definition at line 409 of file SPOSet.cpp.

References SPOSet::getClassName().

 {
   throw std::runtime_error("Need specialization of " + getClassName() +
                            "::evaluate_spin(P,iat,psi,dpsi) (vector quantities)\n");
 }

◆ evaluateDerivatives() [1/2]

void evaluateDerivatives	(	ParticleSet &	P,
		const opt_variables_type &	optvars,
		Vector< ValueType > &	dlogpsi,
		Vector< ValueType > &	dhpsioverpsi,
		const int &	FirstIndex,
		const int &	LastIndex
	)

virtual

Parameter derivatives of the wavefunction and the Laplacian of the wavefunction.

Reimplemented in RotatedSPOs.

Definition at line 263 of file SPOSet.cpp.

References SPOSet::getClassName(), and SPOSet::isOptimizable().

 {
   if (isOptimizable())
     throw std::logic_error("Bug!! " + getClassName() +
                            "::evaluateDerivatives "
                            "must be overloaded when the SPOSet is optimizable.");
 }

◆ evaluateDerivatives() [2/2]

void evaluateDerivatives	(	ParticleSet &	P,
		const opt_variables_type &	optvars,
		Vector< ValueType > &	dlogpsi,
		Vector< ValueType > &	dhpsioverpsi,
		const ValueType &	psiCurrent,
		const std::vector< ValueType > &	Coeff,
		const std::vector< size_t > &	C2node_up,
		const std::vector< size_t > &	C2node_dn,
		const ValueVector &	detValues_up,
		const ValueVector &	detValues_dn,
		const GradMatrix &	grads_up,
		const GradMatrix &	grads_dn,
		const ValueMatrix &	lapls_up,
		const ValueMatrix &	lapls_dn,
		const ValueMatrix &	M_up,
		const ValueMatrix &	M_dn,
		const ValueMatrix &	Minv_up,
		const ValueMatrix &	Minv_dn,
		const GradMatrix &	B_grad,
		const ValueMatrix &	B_lapl,
		const std::vector< int > &	detData_up,
		const size_t	N1,
		const size_t	N2,
		const size_t	NP1,
		const size_t	NP2,
		const std::vector< std::vector< int >> &	lookup_tbl
	)

virtual

Evaluate the derivative of the optimized orbitals with respect to the parameters this is used only for MSD, to be refined for better serving both single and multi SD.

Reimplemented in RotatedSPOs.

Definition at line 310 of file SPOSet.cpp.

References SPOSet::getClassName(), and SPOSet::isOptimizable().

 {
   if (isOptimizable())
     throw std::logic_error("Bug!! " + getClassName() +
                            "::evaluateDerivatives "
                            "must be overloaded when the SPOSet is optimizable.");
 }

◆ evaluateDerivativesWF() [1/2]

void evaluateDerivativesWF	(	ParticleSet &	P,
		const opt_variables_type &	optvars,
		Vector< ValueType > &	dlogpsi,
		int	FirstIndex,
		int	LastIndex
	)

virtual

Parameter derivatives of the wavefunction.

Reimplemented in RotatedSPOs.

Definition at line 276 of file SPOSet.cpp.

References SPOSet::getClassName(), and SPOSet::isOptimizable().

 {
   if (isOptimizable())
     throw std::logic_error("Bug!! " + getClassName() +
                            "::evaluateDerivativesWF "
                            "must be overloaded when the SPOSet is optimizable.");
 }

◆ evaluateDerivativesWF() [2/2]

void evaluateDerivativesWF	(	ParticleSet &	P,
		const opt_variables_type &	optvars,
		Vector< ValueType > &	dlogpsi,
		const QTFull::ValueType &	psiCurrent,
		const std::vector< ValueType > &	Coeff,
		const std::vector< size_t > &	C2node_up,
		const std::vector< size_t > &	C2node_dn,
		const ValueVector &	detValues_up,
		const ValueVector &	detValues_dn,
		const ValueMatrix &	M_up,
		const ValueMatrix &	M_dn,
		const ValueMatrix &	Minv_up,
		const ValueMatrix &	Minv_dn,
		const std::vector< int > &	detData_up,
		const std::vector< std::vector< int >> &	lookup_tbl
	)

virtual

Evaluate the derivative of the optimized orbitals with respect to the parameters this is used only for MSD, to be refined for better serving both single and multi SD.

Reimplemented in RotatedSPOs.

Definition at line 346 of file SPOSet.cpp.

References SPOSet::getClassName(), and SPOSet::isOptimizable().

 {
   if (isOptimizable())
     throw std::logic_error("Bug!! " + getClassName() +
                            "::evaluateDerivativesWF "
                            "must be overloaded when the SPOSet is optimizable.");
 }

◆ evaluateDerivRatios()

void evaluateDerivRatios	(	const VirtualParticleSet &	VP,
		const opt_variables_type &	optvars,
		ValueVector &	psi,
		const ValueVector &	psiinv,
		std::vector< ValueType > &	ratios,
		Matrix< ValueType > &	dratios,
		int	FirstIndex,
		int	LastIndex
	)

virtual

Determinant ratios and parameter derivatives of the wavefunction for virtual moves.

Reimplemented in RotatedSPOs.

Definition at line 288 of file SPOSet.cpp.

References SPOSet::evaluateDetRatios(), SPOSet::getClassName(), and SPOSet::isOptimizable().

 {
   // Match the fallback in WaveFunctionComponent that evaluates just the ratios
   evaluateDetRatios(VP, psi, psiinv, ratios);
 
   if (isOptimizable())
     throw std::logic_error("Bug!! " + getClassName() +
                            "::evaluateDerivRatios "
                            "must be overloaded when the SPOSet is optimizable.");
 }

◆ evaluateDetRatios()

void evaluateDetRatios	(	const VirtualParticleSet &	VP,
		ValueVector &	psi,
		const ValueVector &	psiinv,
		std::vector< ValueType > &	ratios
	)

virtual

evaluate determinant ratios for virtual moves, e.g., sphere move for nonlocalPP

Parameters

VP	virtual particle set
psi	values of the SPO, used as a scratch space if needed
psiinv	the row of inverse slater matrix corresponding to the particle moved virtually
ratios	return determinant ratios

Reimplemented in RotatedSPOs, SplineC2ROMPTarget< ST >, SplineC2COMPTarget< ST >, SplineC2C< ST >, and LCAOrbitalSet.

Definition at line 47 of file SPOSet.cpp.

References qmcplusplus::simd::dot(), SPOSet::evaluateValue(), and VirtualParticleSet::getTotalNum().

Referenced by SPOSet::evaluateDerivRatios().

 {
   assert(psi.size() == psiinv.size());
   for (int iat = 0; iat < VP.getTotalNum(); ++iat)
   {
     evaluateValue(VP, iat, psi);
     ratios[iat] = simd::dot(psi.data(), psiinv.data(), psi.size());
   }
 }

◆ evaluateDetSpinorRatios()

void evaluateDetSpinorRatios	(	const VirtualParticleSet &	VP,
		ValueVector &	psi,
		const std::pair< ValueVector, ValueVector > &	spinor_multiplier,
		const ValueVector &	invrow,
		std::vector< ValueType > &	ratios
	)

virtual

evaluate determinant ratios for virtual moves, specifically for Spinor SPOSets

Parameters

VP	virtual particle set
psi	values of the SPO, used as a scratch space if needed
spinor_multiplier	factor to apply to the up and down components independently
invrow	the row of inverse slater matrix corresponding to the particle moved virtually
ratios	return determinant ratios

Reimplemented in SpinorSet.

Definition at line 60 of file SPOSet.cpp.

References SPOSet::getClassName().

 {
   throw std::runtime_error("Need specialization of " + getClassName() + "::evaluateDetSpinorRatios");
 }

◆ evaluateGradSource() [1/2]

void evaluateGradSource	(	const ParticleSet &	P,
		int	first,
		int	last,
		const ParticleSet &	source,
		int	iat_src,
		GradMatrix &	gradphi
	)

virtual

evaluate the gradients of this single-particle orbital for [first,last) target particles with respect to the given source particle

Parameters

P	current ParticleSet
first	starting index of the particles
last	ending index of the particles
iat_src	source particle index
gradphi	gradients

Reimplemented in RotatedSPOs, BsplineSet, LCAOrbitalSet, SpinorSet, and SHOSet.

Definition at line 369 of file SPOSet.cpp.

References SPOSet::getClassName(), and SPOSet::hasIonDerivs().

 {
   if (hasIonDerivs())
     throw std::logic_error("Bug!! " + getClassName() +
                            "::evaluateGradSource "
                            "must be overloaded when the SPOSet has ion derivatives.");
 }

◆ evaluateGradSource() [2/2]

void evaluateGradSource	(	const ParticleSet &	P,
		int	first,
		int	last,
		const ParticleSet &	source,
		int	iat_src,
		GradMatrix &	grad_phi,
		HessMatrix &	grad_grad_phi,
		GradMatrix &	grad_lapl_phi
	)

virtual

evaluate the gradients of values, gradients, laplacians of this single-particle orbital for [first,last) target particles with respect to the given source particle

Parameters

P	current ParticleSet
first	starting index of the particles
last	ending index of the particles
iat_src	source particle index
gradphi	gradients of values
grad_grad_phi	gradients of gradients
grad_lapl_phi	gradients of laplacians

Reimplemented in RotatedSPOs, BsplineSet, LCAOrbitalSet, and SHOSet.

Definition at line 382 of file SPOSet.cpp.

References SPOSet::getClassName(), and SPOSet::hasIonDerivs().

 {
   if (hasIonDerivs())
     throw std::logic_error("Bug!! " + getClassName() +
                            "::evaluateGradSource "
                            "must be overloaded when the SPOSet has ion derivatives.");
 }

◆ evaluateGradSourceRow()

void evaluateGradSourceRow	(	const ParticleSet &	P,
		int	iel,
		const ParticleSet &	source,
		int	iat_src,
		GradVector &	gradphi
	)

virtual

Returns a row of d/dR_iat phi_j(r) evaluated at position r.

Parameters

[in]	P	particle set.
[in]	iel	The electron at which to evaluate phi(r_iel)
[in]	source	ion particle set.
[in]	iat_src	ion ID w.r.t. which to take derivative.
[in,out]	gradphi	Vector of d/dR_iat phi_j(r).

Returns: Void

Reimplemented in LCAOrbitalSet.

Definition at line 397 of file SPOSet.cpp.

References SPOSet::getClassName(), and SPOSet::hasIonDerivs().

 {
   if (hasIonDerivs())
     throw std::logic_error("Bug!! " + getClassName() +
                            "::evaluateGradSourceRow "
                            "must be overloaded when the SPOSet has ion derivatives.");
 }

◆ evaluateThirdDeriv()

void evaluateThirdDeriv	(	const ParticleSet &	P,
		int	first,
		int	last,
		GGGMatrix &	grad_grad_grad_logdet
	)

virtual

evaluate the third derivatives of this single-particle orbital set

Parameters

P	current ParticleSet
first	first particle
last	last particle
grad_grad_grad_logdet	third derivatives of the SPO

Reimplemented in SHOSet.

Definition at line 173 of file SPOSet.cpp.

 {
   throw std::runtime_error("Need specialization of SPOSet::evaluateThirdDeriv(). \n");
 }

◆ evaluateValue()

virtual void evaluateValue	(	const ParticleSet &	P,
		int	iat,
		ValueVector &	psi
	)

pure virtual

evaluate the values of this single-particle orbital set

Parameters

P	current ParticleSet
iat	active particle
psi	values of the SPO

Implemented in DummySPOSetWithoutMW, RotatedSPOs, SplineC2ROMPTarget< ST >, SplineC2COMPTarget< ST >, SplineR2R< ST >, SplineC2C< ST >, SplineC2R< ST >, LCAOrbitalSet, PWRealOrbitalSet, PWOrbitalSet, SHOSet, ConstantSPOSet, CompositeSPOSet, LCAOrbitalSetWithCorrection, SpinorSet, FreeOrbital, and FakeSPO.

Referenced by OrbitalImages::evaluate(), SPOSet::evaluateDetRatios(), CompositeSPOSet::evaluateValue(), SPOSet::mw_evaluateValue(), and OneMolecularOrbital::phi().

◆ evaluateVGH()

void evaluateVGH	(	const ParticleSet &	P,
		int	iat,
		ValueVector &	psi,
		GradVector &	dpsi,
		HessVector &	grad_grad_psi
	)

virtual

evaluate the values, gradients and hessians of this single-particle orbital set

Parameters

P	current ParticleSet
iat	active particle
psi	values of the SPO
dpsi	gradients of the SPO
grad_grad_psi	hessians of the SPO

Reimplemented in RotatedSPOs, SplineC2ROMPTarget< ST >, SplineC2COMPTarget< ST >, SplineC2C< ST >, SplineR2R< ST >, SplineC2R< ST >, and LCAOrbitalSet.

Definition at line 238 of file SPOSet.cpp.

References SPOSet::getClassName().

Referenced by BsplineSet::evaluate_notranspose().

 {
   throw std::runtime_error("Need specialization of " + getClassName() +
                            "::evaluate(P,iat,psi,dpsi,dhpsi) (vector quantities)\n");
 }

◆ evaluateVGHGH()

void evaluateVGHGH	(	const ParticleSet &	P,
		int	iat,
		ValueVector &	psi,
		GradVector &	dpsi,
		HessVector &	grad_grad_psi,
		GGGVector &	grad_grad_grad_psi
	)

virtual

evaluate the values, gradients, hessians, and grad hessians of this single-particle orbital set

Parameters

P	current ParticleSet
iat	active particle
psi	values of the SPO
dpsi	gradients of the SPO
grad_grad_psi	hessians of the SPO
grad_grad_grad_psi	grad hessians of the SPO

Reimplemented in RotatedSPOs, SplineC2ROMPTarget< ST >, SplineC2COMPTarget< ST >, SplineC2C< ST >, SplineR2R< ST >, SplineC2R< ST >, and LCAOrbitalSet.

Definition at line 244 of file SPOSet.cpp.

References SPOSet::getClassName().

Referenced by BsplineSet::evaluate_notranspose().

 {
   throw std::runtime_error("Need specialization of " + getClassName() +
                            "::evaluate(P,iat,psi,dpsi,dhpsi,dghpsi) (vector quantities)\n");
 }

◆ evaluateVGL()

virtual void evaluateVGL	(	const ParticleSet &	P,
		int	iat,
		ValueVector &	psi,
		GradVector &	dpsi,
		ValueVector &	d2psi
	)

pure virtual

evaluate the values, gradients and laplacians of this single-particle orbital set

Parameters

P	current ParticleSet
iat	active particle
psi	values of the SPO
dpsi	gradients of the SPO
d2psi	laplacians of the SPO

Implemented in DummySPOSetWithoutMW, RotatedSPOs, SplineC2ROMPTarget< ST >, SplineC2COMPTarget< ST >, SplineC2C< ST >, SplineR2R< ST >, SplineC2R< ST >, LCAOrbitalSet, PWRealOrbitalSet, PWOrbitalSet, SHOSet, SpinorSet, ConstantSPOSet, CompositeSPOSet, LCAOrbitalSetWithCorrection, FreeOrbital, and FakeSPO.

Referenced by OrbitalImages::evaluate(), BsplineSet::evaluate_notranspose(), CompositeSPOSet::evaluateVGL(), SPOSet::mw_evaluateVGL(), OneMolecularOrbital::phi_vgl(), and SPOSetScanner::scan_path().

◆ evaluateVGL_spin()

void evaluateVGL_spin	(	const ParticleSet &	P,
		int	iat,
		ValueVector &	psi,
		GradVector &	dpsi,
		ValueVector &	d2psi,
		ValueVector &	dspin
	)

virtual

evaluate the values, gradients and laplacians and spin gradient of this single-particle orbital set

Parameters

P	current ParticleSet
iat	active particle
psi	values of the SPO
dpsi	gradients of the SPO
d2psi	laplacians of the SPO
dspin	spin gradients of the SPO

Reimplemented in RotatedSPOs, SpinorSet, and CompositeSPOSet.

Definition at line 83 of file SPOSet.cpp.

Referenced by CompositeSPOSet::evaluateVGL_spin().

 {
   throw std::runtime_error("Need specialization of SPOSet::evaluateVGL_spin");
 }

◆ extractOptimizableObjectRefs()

void extractOptimizableObjectRefs ( UniqueOptObjRefs & opt_obj_refs )

virtual

extract underlying OptimizableObject references

Parameters

opt_obj_refs aggregated list of optimizable object references

Reimplemented in RotatedSPOs.

Definition at line 31 of file SPOSet.cpp.

References SPOSet::getClassName(), and SPOSet::isOptimizable().

 {
   if (isOptimizable())
     throw std::logic_error("Bug!! " + getClassName() +
                            "::extractOptimizableObjectRefs "
                            "must be overloaded when the SPOSet is optimizable.");
 }

◆ finalizeConstruction()

virtual void finalizeConstruction ( )

inlinevirtual

finalize the construction of SPOSet

for example, classes serving accelerators may need to transfer data from host to device after the host side objects are built.

Reimplemented in SplineC2ROMPTarget< ST >, SplineC2COMPTarget< ST >, LCAOrbitalSet, and LCAOrbitalSetWithCorrection.

Definition at line 554 of file SPOSet.h.

554 {}

◆ get_k()

virtual PosType get_k ( int orb )

inlinevirtual

access the k point related to the given orbital

Definition at line 524 of file SPOSet.h.

524 { return PosType(); }

qmcplusplus::QMCTraits::PosType

QTBase::PosType PosType

Definition: Configuration.h:61

◆ getClassName()

virtual std::string getClassName ( ) const

pure virtual

return class name

Implemented in DummySPOSetWithoutMW, SplineC2ROMPTarget< ST >, SplineC2COMPTarget< ST >, SplineC2R< ST >, SplineC2C< ST >, SplineR2R< ST >, SHOSet, LCAOrbitalSet, PWRealOrbitalSet, PWOrbitalSet, LCAOrbitalSetWithCorrection, CompositeSPOSet, ConstantSPOSet, RotatedSPOs, FakeSPO, SpinorSet, and FreeOrbital.

Referenced by SPOSet::applyRotation(), SPOSet::checkOutVariables(), SPOSet::evaluate_notranspose_spin(), SPOSet::evaluate_spin(), SPOSet::evaluateDerivatives(), SPOSet::evaluateDerivativesWF(), SPOSet::evaluateDerivRatios(), SPOSet::evaluateDetSpinorRatios(), SPOSet::evaluateGradSource(), SPOSet::evaluateGradSourceRow(), SPOSet::evaluateVGH(), SPOSet::evaluateVGHGH(), SPOSet::extractOptimizableObjectRefs(), SPOSet::makeClone(), SPOSet::mw_evaluateVGLandDetRatioGradsWithSpin(), and SPOSet::mw_evaluateVGLWithSpin().

◆ getName()

const std::string& getName ( ) const

inline

return object name

Definition at line 557 of file SPOSet.h.

References SPOSet::my_name_.

Referenced by RotatedSPOs::readVariationalParameters(), and RotatedSPOs::writeVariationalParameters().

557 { return my_name_; }

qmcplusplus::SPOSet::my_name_

const std::string my_name_

name of the object, unique identifier

Definition: SPOSet.h:564

◆ getOrbitalSetSize()

int getOrbitalSetSize ( ) const

inline

return the size of the orbitals

Definition at line 88 of file SPOSet.h.

References SPOSet::OrbitalSetSize.

Referenced by qmcplusplus::applyCuspCorrection(), LCAOrbitalBuilder::createSPOSetFromXML(), qmcplusplus::generateCuspInfo(), OneMolecularOrbital::OneMolecularOrbital(), LCAOSpinorBuilder::putFromH5(), LCAOrbitalBuilder::putFromH5(), LCAOrbitalBuilder::putFromXML(), LCAOrbitalBuilder::putOccupation(), LCAOrbitalBuilder::putPBCFromH5(), qmcplusplus::removeSTypeOrbitals(), qmcplusplus::splitPhiEta(), and qmcplusplus::TEST_CASE().

88 { return OrbitalSetSize; }

qmcplusplus::SPOSet::OrbitalSetSize

IndexType OrbitalSetSize

number of Single-particle orbitals

Definition: SPOSet.h:566

◆ hasIonDerivs()

virtual bool hasIonDerivs ( ) const

inlinevirtual

Query if this SPOSet has an explicit ion dependence.

returns true if it does.

Reimplemented in LCAOrbitalSet, RotatedSPOs, and SpinorSet.

Definition at line 108 of file SPOSet.h.

Referenced by SPOSet::evaluateGradSource(), and SPOSet::evaluateGradSourceRow().

108 { return false; }

◆ isOMPoffload()

virtual bool isOMPoffload ( ) const

inlinevirtual

Query if this SPOSet uses OpenMP offload.

Reimplemented in SplineC2ROMPTarget< ST >, SplineC2COMPTarget< ST >, LCAOrbitalSet, RotatedSPOs, and SpinorSet.

Definition at line 104 of file SPOSet.h.

104 { return false; }

◆ isOptimizable()

virtual bool isOptimizable ( ) const

inlinevirtual

Query if this SPOSet is optimizable.

Reimplemented in RotatedSPOs, and SpinorSet.

Definition at line 91 of file SPOSet.h.

Referenced by SPOSet::checkOutVariables(), SPOSet::evaluateDerivatives(), SPOSet::evaluateDerivativesWF(), SPOSet::evaluateDerivRatios(), and SPOSet::extractOptimizableObjectRefs().

91 { return false; }

◆ isRotationSupported()

virtual bool isRotationSupported ( ) const

inlinevirtual

return true if this SPOSet can be wrappered by RotatedSPO

Reimplemented in SplineC2C< ST >, SplineR2R< ST >, LCAOrbitalSet, and SpinorSet.

Definition at line 114 of file SPOSet.h.

Referenced by SPOSet::applyRotation().

114 { return false; }

◆ makeClone()

std::unique_ptr< SPOSet > makeClone ( ) const

virtual

make a clone of itself every derived class must implement this to have threading working correctly.

Reimplemented in SpinorSet, SplineC2ROMPTarget< ST >, SplineC2COMPTarget< ST >, RotatedSPOs, BsplineSet, SplineC2R< ST >, SplineC2C< ST >, SplineR2R< ST >, SHOSet, LCAOrbitalSet, FreeOrbital, PWRealOrbitalSet, PWOrbitalSet, CompositeSPOSet, LCAOrbitalSetWithCorrection, FakeSPO, and ConstantSPOSet.

Definition at line 225 of file SPOSet.cpp.

References SPOSet::getClassName().

Referenced by SlaterDetBuilder::buildComponent(), CompositeSPOSetBuilder::createSPOSetFromXML(), and SlaterDetBuilder::putDeterminant().

 {
   throw std::runtime_error("Missing  SPOSet::makeClone for " + getClassName());
 }

◆ mw_evaluate_notranspose()

void mw_evaluate_notranspose	(	const RefVectorWithLeader< SPOSet > &	spo_list,
		const RefVectorWithLeader< ParticleSet > &	P_list,
		int	first,
		int	last,
		const RefVector< ValueMatrix > &	logdet_list,
		const RefVector< GradMatrix > &	dlogdet_list,
		const RefVector< ValueMatrix > &	d2logdet_list
	)		const

virtual

Reimplemented in RotatedSPOs, SpinorSet, and BsplineSet.

Definition at line 190 of file SPOSet.cpp.

References SPOSet::evaluate_notranspose(), and RefVectorWithLeader< T >::getLeader().

 {
   assert(this == &spo_list.getLeader());
   for (int iw = 0; iw < spo_list.size(); iw++)
     spo_list[iw].evaluate_notranspose(P_list[iw], first, last, logdet_list[iw], dlogdet_list[iw], d2logdet_list[iw]);
 }

◆ mw_evaluateDetRatios()

void mw_evaluateDetRatios	(	const RefVectorWithLeader< SPOSet > &	spo_list,
		const RefVectorWithLeader< const VirtualParticleSet > &	vp_list,
		const RefVector< ValueVector > &	psi_list,
		const std::vector< const ValueType *> &	invRow_ptr_list,
		std::vector< std::vector< ValueType >> &	ratios_list
	)		const

virtual

evaluate determinant ratios for virtual moves, e.g., sphere move for nonlocalPP, of multiple walkers

Parameters

spo_list	the list of SPOSet pointers in a walker batch
vp_list	a list of virtual particle sets in a walker batch
psi_list	a list of values of the SPO, used as a scratch space if needed
invRow_ptr_list	a list of pointers to the rows of inverse slater matrix corresponding to the particles moved virtually
ratios_list	a list of returning determinant ratios

Reimplemented in RotatedSPOs, SplineC2ROMPTarget< ST >, SplineC2COMPTarget< ST >, and LCAOrbitalSet.

Definition at line 69 of file SPOSet.cpp.

References RefVectorWithLeader< T >::getLeader(), and SPOSet::size().

Referenced by LCAOrbitalSet::mw_evaluateDetRatios(), HybridRepCplx< SPLINEBASE >::mw_evaluateDetRatios(), and HybridRepReal< SPLINEBASE >::mw_evaluateDetRatios().

 {
   assert(this == &spo_list.getLeader());
   for (int iw = 0; iw < spo_list.size(); iw++)
   {
     Vector<ValueType> invRow(const_cast<ValueType*>(invRow_ptr_list[iw]), psi_list[iw].get().size());
     spo_list[iw].evaluateDetRatios(vp_list[iw], psi_list[iw], invRow, ratios_list[iw]);
   }
 }

◆ mw_evaluateValue()

void mw_evaluateValue	(	const RefVectorWithLeader< SPOSet > &	spo_list,
		const RefVectorWithLeader< ParticleSet > &	P_list,
		int	iat,
		const RefVector< ValueVector > &	psi_v_list
	)		const

virtual

evaluate the values this single-particle orbital sets of multiple walkers

Parameters

spo_list	the list of SPOSet pointers in a walker batch
P_list	the list of ParticleSet pointers in a walker batch
iat	active particle
psi_v_list	the list of value vector pointers in a walker batch

Reimplemented in DummySPOSetWithMW, RotatedSPOs, and LCAOrbitalSet.

Definition at line 105 of file SPOSet.cpp.

References SPOSet::evaluateValue(), and RefVectorWithLeader< T >::getLeader().

Referenced by LCAOrbitalSet::mw_evaluateValue().

 {
   assert(this == &spo_list.getLeader());
   for (int iw = 0; iw < spo_list.size(); iw++)
     spo_list[iw].evaluateValue(P_list[iw], iat, psi_v_list[iw]);
 }

◆ mw_evaluateVGL()

void mw_evaluateVGL	(	const RefVectorWithLeader< SPOSet > &	spo_list,
		const RefVectorWithLeader< ParticleSet > &	P_list,
		int	iat,
		const RefVector< ValueVector > &	psi_v_list,
		const RefVector< GradVector > &	dpsi_v_list,
		const RefVector< ValueVector > &	d2psi_v_list
	)		const

virtual

evaluate the values, gradients and laplacians of this single-particle orbital sets of multiple walkers

Parameters

spo_list	the list of SPOSet pointers in a walker batch
P_list	the list of ParticleSet pointers in a walker batch
iat	active particle
psi_v_list	the list of value vector pointers in a walker batch
dpsi_v_list	the list of gradient vector pointers in a walker batch
d2psi_v_list	the list of laplacian vector pointers in a walker batch

Reimplemented in RotatedSPOs, SplineC2ROMPTarget< ST >, SplineC2COMPTarget< ST >, and LCAOrbitalSet.

Definition at line 93 of file SPOSet.cpp.

References SPOSet::evaluateVGL(), and RefVectorWithLeader< T >::getLeader().

Referenced by BsplineSet::mw_evaluate_notranspose(), LCAOrbitalSet::mw_evaluateVGL(), HybridRepCplx< SPLINEBASE >::mw_evaluateVGL(), and HybridRepReal< SPLINEBASE >::mw_evaluateVGL().

 {
   assert(this == &spo_list.getLeader());
   for (int iw = 0; iw < spo_list.size(); iw++)
     spo_list[iw].evaluateVGL(P_list[iw], iat, psi_v_list[iw], dpsi_v_list[iw], d2psi_v_list[iw]);
 }

◆ mw_evaluateVGLandDetRatioGrads()

void mw_evaluateVGLandDetRatioGrads	(	const RefVectorWithLeader< SPOSet > &	spo_list,
		const RefVectorWithLeader< ParticleSet > &	P_list,
		int	iat,
		const std::vector< const ValueType *> &	invRow_ptr_list,
		OffloadMWVGLArray &	phi_vgl_v,
		std::vector< ValueType > &	ratios,
		std::vector< GradType > &	grads
	)		const

virtual

evaluate the values, gradients and laplacians of this single-particle orbital sets and determinant ratio and grads of multiple walkers.

Device data of phi_vgl_v must be up-to-date upon return

Parameters

spo_list	the list of SPOSet pointers in a walker batch
P_list	the list of ParticleSet pointers in a walker batch
iat	active particle
phi_vgl_v	orbital values, gradients and laplacians of all the walkers
psi_ratio_grads_v	determinant ratio and grads of all the walkers

Reimplemented in RotatedSPOs, SplineC2ROMPTarget< ST >, SplineC2COMPTarget< ST >, and LCAOrbitalSet.

Definition at line 126 of file SPOSet.cpp.

References Array< T, D, ALLOC >::data_at(), QMCTraits::DIM, QMCTraits::DIM_VGL, qmcplusplus::simd::dot(), RefVectorWithLeader< T >::getLeader(), Array< T, D, ALLOC >::size(), and Array< T, D, ALLOC >::updateTo().

Referenced by LCAOrbitalSet::mw_evaluateVGLandDetRatioGrads(), HybridRepCplx< SPLINEBASE >::mw_evaluateVGLandDetRatioGrads(), and HybridRepReal< SPLINEBASE >::mw_evaluateVGLandDetRatioGrads().

 {
   assert(this == &spo_list.getLeader());
   assert(phi_vgl_v.size(0) == DIM_VGL);
   assert(phi_vgl_v.size(1) == spo_list.size());
   const size_t nw             = spo_list.size();
   const size_t norb_requested = phi_vgl_v.size(2);
   GradVector dphi_v(norb_requested);
   for (int iw = 0; iw < nw; iw++)
   {
     ValueVector phi_v(phi_vgl_v.data_at(0, iw, 0), norb_requested);
     ValueVector d2phi_v(phi_vgl_v.data_at(4, iw, 0), norb_requested);
     spo_list[iw].evaluateVGL(P_list[iw], iat, phi_v, dphi_v, d2phi_v);
 
     ratios[iw] = simd::dot(invRow_ptr_list[iw], phi_v.data(), norb_requested);
     grads[iw]  = simd::dot(invRow_ptr_list[iw], dphi_v.data(), norb_requested) / ratios[iw];
 
     // transpose the array of gradients to SoA in phi_vgl_v
     for (size_t idim = 0; idim < DIM; idim++)
     {
       ValueType* phi_g = phi_vgl_v.data_at(idim + 1, iw, 0);
       for (size_t iorb = 0; iorb < norb_requested; iorb++)
         phi_g[iorb] = dphi_v[iorb][idim];
     }
   }
   phi_vgl_v.updateTo();
 }

◆ mw_evaluateVGLandDetRatioGradsWithSpin()

void mw_evaluateVGLandDetRatioGradsWithSpin	(	const RefVectorWithLeader< SPOSet > &	spo_list,
		const RefVectorWithLeader< ParticleSet > &	P_list,
		int	iat,
		const std::vector< const ValueType *> &	invRow_ptr_list,
		OffloadMWVGLArray &	phi_vgl_v,
		std::vector< ValueType > &	ratios,
		std::vector< GradType > &	grads,
		std::vector< ValueType > &	spingrads
	)		const

virtual

evaluate the values, gradients and laplacians of this single-particle orbital sets and determinant ratio and grads of multiple walkers.

Device data of phi_vgl_v must be up-to-date upon return. Includes spin gradients

Parameters

spo_list	the list of SPOSet pointers in a walker batch
P_list	the list of ParticleSet pointers in a walker batch
iat	active particle
phi_vgl_v	orbital values, gradients and laplacians of all the walkers
ratios,ratios	of all walkers
grads,spatial	gradients of all walkers
spingrads,spin	gradients of all walkers

Reimplemented in RotatedSPOs, and SpinorSet.

Definition at line 160 of file SPOSet.cpp.

References SPOSet::getClassName().

 {
   throw std::runtime_error("Need specialization of " + getClassName() +
                            "::mw_evaluateVGLandDetRatioGradsWithSpin(). \n");
 }

◆ mw_evaluateVGLWithSpin()

void mw_evaluateVGLWithSpin	(	const RefVectorWithLeader< SPOSet > &	spo_list,
		const RefVectorWithLeader< ParticleSet > &	P_list,
		int	iat,
		const RefVector< ValueVector > &	psi_v_list,
		const RefVector< GradVector > &	dpsi_v_list,
		const RefVector< ValueVector > &	d2psi_v_list,
		OffloadMatrix< ComplexType > &	mw_dspin
	)		const

virtual

evaluate the values, gradients and laplacians and spin gradient of this single-particle orbital sets of multiple walkers

Parameters

spo_list	the list of SPOSet pointers in a walker batch
P_list	the list of ParticleSet pointers in a walker batch
iat	active particle
psi_v_list	the list of value vector pointers in a walker batch
dpsi_v_list	the list of gradient vector pointers in a walker batch
d2psi_v_list	the list of laplacian vector pointers in a walker batch
mw_dspin	is a dual matrix of spin gradients [nw][norb] Note that the device side of mw_dspin is up to date

Reimplemented in RotatedSPOs, and SpinorSet.

Definition at line 115 of file SPOSet.cpp.

References SPOSet::getClassName().

Referenced by DiracDeterminantBatched< PL, VT, FPVT >::mw_evalGradWithSpin().

 {
   throw std::runtime_error(getClassName() + "::mw_evaluateVGLWithSpin() is not supported. \n");
 }

◆ releaseResource()

virtual void releaseResource	(	ResourceCollection &	collection,
		const RefVectorWithLeader< SPOSet > &	spo_list
	)		const

inlinevirtual

return a shared resource to collection

Reimplemented in RotatedSPOs, LCAOrbitalSet, SpinorSet, SplineC2ROMPTarget< ST >, and SplineC2COMPTarget< ST >.

Definition at line 536 of file SPOSet.h.

536 {}

◆ report()

virtual void report ( const std::string & pad = "" ) const

inlinevirtual

print SPOSet information

Reimplemented in SHOSet, and FreeOrbital.

Definition at line 83 of file SPOSet.h.

References SPOSet::basic_report().

83 { basic_report(pad); }

qmcplusplus::SPOSet::basic_report

void basic_report(const std::string &pad="") const

print basic SPOSet information

Definition: SPOSet.cpp:230

◆ setOrbitalSetSize()

virtual void setOrbitalSetSize ( int norbs )

pure virtual

set the OrbitalSetSize

Parameters

norbs number of single-particle orbitals Ye: I prefer to remove this interface in the future. SPOSet builders need to handle the size correctly. It doesn't make sense allowing to set the value at any place in the code.

Implemented in DummySPOSetWithoutMW, RotatedSPOs, BsplineSet, SHOSet, PWRealOrbitalSet, LCAOrbitalSet, PWOrbitalSet, FreeOrbital, CompositeSPOSet, LCAOrbitalSetWithCorrection, SpinorSet, ConstantSPOSet, and FakeSPO.

◆ size()

int size ( void ) const

inline

return the size of the orbital set Ye: this needs to be replaced by getOrbitalSetSize();

Definition at line 75 of file SPOSet.h.

References SPOSet::OrbitalSetSize.

Referenced by SPOSet::basic_report(), WaveFunctionTester::checkGradientAtConfiguration(), OrbitalImages::evaluate(), SHOSet::evaluate_notranspose(), CompositeSPOSet::evaluateValue(), SHOSet::evaluateValue(), CompositeSPOSet::evaluateVGL(), SHOSet::evaluateVGL(), CompositeSPOSet::evaluateVGL_spin(), SPOSet::mw_evaluateDetRatios(), LCAOrbitalSet::mw_evaluateValue(), LCAOrbitalSet::mw_evaluateVGL(), SpinorSet::mw_evaluateVGLWithSpin(), OneBodyDensityMatrices::OneBodyDensityMatrices(), OrbitalImages::report(), SPOSetScanner::scan_path(), DensityMatrices1B::set_state(), qmcplusplus::TEST_CASE(), SHOSet::test_derivatives(), and SHOSet::test_overlap().

75 { return OrbitalSetSize; }

qmcplusplus::SPOSet::OrbitalSetSize

IndexType OrbitalSetSize

number of Single-particle orbitals

Definition: SPOSet.h:566

◆ storeParamsBeforeRotation()

virtual void storeParamsBeforeRotation ( )

inlinevirtual

store parameters before getting destroyed by rotation.

Reimplemented in SplineC2C< ST >, SplineR2R< ST >, LCAOrbitalSet, and SpinorSet.

Definition at line 116 of file SPOSet.h.

116 {}

◆ transformSPOSet()

virtual bool transformSPOSet ( )

inlinevirtual

Used only by cusp correction in AOS LCAO.

Ye: the SoA LCAO moves all this responsibility to the builder. This interface should be removed with AoS.

Definition at line 547 of file SPOSet.h.

547 { return true; }

Friends And Related Function Documentation

◆ testing::getMyVars

opt_variables_type& testing::getMyVars ( SPOSet & spo )

friend

Member Data Documentation

◆ my_name_

const std::string my_name_

protected

name of the object, unique identifier

Definition at line 564 of file SPOSet.h.

Referenced by RotatedSPOs::buildOptVariables(), DummySPOSetWithoutMW::getClassName(), SPOSet::getName(), ConstantSPOSet::makeClone(), RotatedSPOs::makeClone(), and SpinorSet::makeClone().

◆ myVars

opt_variables_type myVars

protected

Optimizable variables.

Definition at line 568 of file SPOSet.h.

Referenced by RotatedSPOs::buildOptVariables(), RotatedSPOs::checkInVariablesExclusive(), RotatedSPOs::checkOutVariables(), RotatedSPOs::evaluateDerivatives(), RotatedSPOs::evaluateDerivativesWF(), RotatedSPOs::evaluateDerivRatios(), qmcplusplus::testing::getMyVars(), RotatedSPOs::makeClone(), RotatedSPOs::readVariationalParameters(), RotatedSPOs::resetParametersExclusive(), RotatedSPOs::table_method_eval(), RotatedSPOs::table_method_evalWF(), and RotatedSPOs::writeVariationalParameters().

◆ OrbitalSetSize

IndexType OrbitalSetSize

protected

number of Single-particle orbitals

Definition at line 566 of file SPOSet.h.

Referenced by CompositeSPOSet::add(), LCAOrbitalSet::applyRotation(), LCAOrbitalSet::checkObject(), CompositeSPOSet::CompositeSPOSet(), ConstantSPOSet::ConstantSPOSet(), FreeOrbital::evaluate_notranspose(), FakeSPO::evaluate_notranspose(), PWOrbitalSet::evaluate_notranspose(), PWRealOrbitalSet::evaluate_notranspose(), LCAOrbitalSet::evaluate_notranspose(), FakeSPO::evaluateValue(), ConstantSPOSet::evaluateValue(), LCAOrbitalSet::evaluateValue(), PWRealOrbitalSet::evaluateValue(), RotatedSPOs::evaluateValue(), LCAOrbitalSet::evaluateVGH(), RotatedSPOs::evaluateVGH(), LCAOrbitalSet::evaluateVGHGH(), FakeSPO::evaluateVGL(), ConstantSPOSet::evaluateVGL(), PWOrbitalSet::evaluateVGL(), LCAOrbitalSet::evaluateVGL(), PWRealOrbitalSet::evaluateVGL(), RotatedSPOs::evaluateVGL(), RotatedSPOs::evaluateVGL_spin(), FreeOrbital::FreeOrbital(), SPOSet::getOrbitalSetSize(), SHOSet::initialize(), LCAOrbitalSet::LCAOrbitalSet(), LCAOrbitalSetWithCorrection::LCAOrbitalSetWithCorrection(), ConstantSPOSet::makeClone(), LCAOrbitalSet::mw_evaluateValue(), LCAOrbitalSet::mw_evaluateValueImplGEMM(), LCAOrbitalSet::mw_evaluateValueVPsImplGEMM(), LCAOrbitalSet::mw_evaluateVGL(), LCAOrbitalSet::mw_evaluateVGLImplGEMM(), PWOrbitalSet::resize(), PWRealOrbitalSet::resize(), RotatedSPOs::RotatedSPOs(), FakeSPO::setOrbitalSetSize(), SpinorSet::setOrbitalSetSize(), BsplineSet::setOrbitalSetSize(), ConstantSPOSet::setRefEGrads(), ConstantSPOSet::setRefELapls(), ConstantSPOSet::setRefVals(), and SPOSet::size().

The documentation for this class was generated from the following files:

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/SPOSet.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/SPOSet.cpp

Public Types

Public Member Functions

Protected Attributes

Friends

Detailed Description

Member Typedef Documentation

◆ GGGMatrix

◆ GGGVector

◆ GradMatrix

◆ GradVector

◆ HessMatrix

◆ HessVector

◆ OffloadMatrix

◆ OffloadMWVArray

◆ OffloadMWVGLArray

◆ SPOMap

◆ ValueMatrix

◆ ValueVector

Constructor & Destructor Documentation

◆ SPOSet()

◆ ~SPOSet()

Member Function Documentation

◆ acquireResource()

◆ applyRotation()

◆ basic_report()

◆ checkObject()

◆ checkOutVariables()

◆ createResource()

◆ evaluate_notranspose() [1/3]

◆ evaluate_notranspose() [2/3]

◆ evaluate_notranspose() [3/3]

◆ evaluate_notranspose_spin()

◆ evaluate_spin()

◆ evaluateDerivatives() [1/2]

◆ evaluateDerivatives() [2/2]

◆ evaluateDerivativesWF() [1/2]

◆ evaluateDerivativesWF() [2/2]

◆ evaluateDerivRatios()

◆ evaluateDetRatios()

◆ evaluateDetSpinorRatios()

◆ evaluateGradSource() [1/2]

◆ evaluateGradSource() [2/2]

◆ evaluateGradSourceRow()

◆ evaluateThirdDeriv()

◆ evaluateValue()

◆ evaluateVGH()

◆ evaluateVGHGH()

◆ evaluateVGL()

◆ evaluateVGL_spin()

◆ extractOptimizableObjectRefs()

◆ finalizeConstruction()

◆ get_k()

◆ getClassName()

◆ getName()

◆ getOrbitalSetSize()

◆ hasIonDerivs()

◆ isOMPoffload()

◆ isOptimizable()

◆ isRotationSupported()

◆ makeClone()

◆ mw_evaluate_notranspose()

◆ mw_evaluateDetRatios()

◆ mw_evaluateValue()

◆ mw_evaluateVGL()

◆ mw_evaluateVGLandDetRatioGrads()

◆ mw_evaluateVGLandDetRatioGradsWithSpin()

◆ mw_evaluateVGLWithSpin()

◆ releaseResource()

◆ report()

◆ setOrbitalSetSize()

◆ size()

◆ storeParamsBeforeRotation()

◆ transformSPOSet()

Friends And Related Function Documentation

◆ testing::getMyVars

Member Data Documentation

◆ my_name_

◆ myVars

◆ OrbitalSetSize